Crystallography Open Database

Information card for entry 7103738

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Structure parameters

Formula	C62 H77 N9 O4
Calculated formula	C62 H77 N9 O4
SMILES	[nH]1c2ccc1C(c1[nH]c(cc1)C(c1[nH]c(cc1)C1=c3[n]c(cc3)C(c3[nH]c(cc3)C(c3[n]c(cc3)=C2c2[nH]c(cc2)C(c2[nH]c(cc2)C(c2[nH]c1cc2)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C.O.OCC.CC(=O)OCC
Title of publication	Synthesis and X-ray structure of a three dimensional calixphyrin
Authors of publication	Bucher, Christophe; Zimmerman, Rebecca S.; Lynch, Vincent; Sessler, Jonathan L.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	14
Pages of publication	1646 - 1647
a	10.3046 ± 0.0002 Å
b	20.6383 ± 0.0003 Å
c	26.607 ± 0.0005 Å
α	90°
β	93.783 ± 0.001°
γ	90°
Cell volume	5646.17 ± 0.17 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.2
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.153
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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